PubChemLite - 1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea (C21H23N7O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C)C2=C3C(=NN2)C4=C(C3=O)C(=CC=C4)NC(=O)NN5CCN(CC5)C

InChI

InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)

InChIKey

KRKQVGZXTNLQSV-UHFFFAOYSA-N

Compound name

1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	438.17068	201.9
[M+Na]+	460.15262	211.6
[M-H]-	436.15612	208.8
[M+NH4]+	455.19722	212.4
[M+K]+	476.12656	205.3
[M+H-H2O]+	420.16066	194.8
[M+HCOO]-	482.16160	213.9
[M+CH3COO]-	496.17725	210.4
[M+Na-2H]-	458.13807	197.4
[M]+	437.16285	204.8
[M]-	437.16395	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.17068

201.9

[M+Na]+

460.15262

211.6

[M-H]-

436.15612

208.8

[M+NH4]+

455.19722

212.4

[M+K]+

476.12656

205.3

[M+H-H2O]+

420.16066

194.8

[M+HCOO]-

482.16160

213.9

[M+CH3COO]-

496.17725

210.4

[M+Na-2H]-

458.13807

197.4

[M]+

437.16285

204.8

[M]-

437.16395

204.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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